[4-(4-propylcyclohexyl)phenyl] furan-2-carboxylate

C20H24O3 — CID 3947935

IUPAC[4-(4-propylcyclohexyl)phenyl] furan-2-carboxylate
SMILESCCCC1CCC(c2ccc(OC(=O)c3ccco3)cc2)CC1
InChIInChI=1S/C20H24O3/c1-2-4-15-6-8-16(9-7-15)17-10-12-18(13-11-17)23-20(21)19-5-3-14-22-19/h3,5,10-16H,2,4,6-9H2,1H3
InChIKeyWHQCOLNUVIKQAU-UHFFFAOYSA-N
MW312.41 g/mol
LogP5.57
Rot. Bonds5

About [4-(4-propylcyclohexyl)phenyl] furan-2-carboxylate

[4-(4-propylcyclohexyl)phenyl] furan-2-carboxylate (PubChem CID 3947935) has the molecular formula C20H24O3 and a molecular weight of 312.41 g/mol. Its IUPAC name is [4-(4-propylcyclohexyl)phenyl] furan-2-carboxylate.

Molecular Properties

Compound Name[4-(4-propylcyclohexyl)phenyl] furan-2-carboxylate
PubChem CID3947935
Molecular FormulaC20H24O3
Molecular Weight312.41 g/mol
Exact Mass312.17
IUPAC Name[4-(4-propylcyclohexyl)phenyl] furan-2-carboxylate
SMILESCCCC1CCC(c2ccc(OC(=O)c3ccco3)cc2)CC1
InChIInChI=1S/C20H24O3/c1-2-4-15-6-8-16(9-7-15)17-10-12-18(13-11-17)23-20(21)19-5-3-14-22-19/h3,5,10-16H,2,4,6-9H2,1H3
InChIKeyWHQCOLNUVIKQAU-UHFFFAOYSA-N
XLogP5.57
TPSA39.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500312.41
LogP ≤ 55.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-(4-propylcyclohexyl)phenyl] furan-2-carboxylate?
The IUPAC name of [4-(4-propylcyclohexyl)phenyl] furan-2-carboxylate (CID 3947935) is [4-(4-propylcyclohexyl)phenyl] furan-2-carboxylate.
What is the SMILES notation for [4-(4-propylcyclohexyl)phenyl] furan-2-carboxylate?
The canonical SMILES for [4-(4-propylcyclohexyl)phenyl] furan-2-carboxylate is CCCC1CCC(c2ccc(OC(=O)c3ccco3)cc2)CC1.
What is the InChIKey of [4-(4-propylcyclohexyl)phenyl] furan-2-carboxylate?
The InChIKey is WHQCOLNUVIKQAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24O3/c1-2-4-15-6-8-16(9-7-15)17-10-12-18(13-11-17)23-20(21)19-5-3-14-22-19/h3,5,10-16H,2,4,6-9H2,1H3.
What are the key properties of [4-(4-propylcyclohexyl)phenyl] furan-2-carboxylate?
[4-(4-propylcyclohexyl)phenyl] furan-2-carboxylate has a molecular weight of 312.41 g/mol, XLogP of 5.57, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-propylcyclohexyl)phenyl] furan-2-carboxylate is sourced from PubChem (CID 3947935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).